# 13-(N,N-Di-methyl-amino)-micheliolide 0.08-hydrate.
> 13-(N,N-ジメチルアミノ)-ミケリオライド0.08水和物の結晶構造解析


## Abstract

This study reports the crystal structure of C17H27NO3·0.08H2O, systematically named as (3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-one 0.08-hydrate. An intramolecular O-H···O hydrogen bond generates a ring described by the graph-set motif S(6). Beyond this intramolecular interaction with the lactone-ring oxygen, the hydroxyl hydrogen atom also participates in an O-H···O hydrogen bond directed toward a low-occupancy partial water molecule with an occupancy of 0.078(2). The presence of this water molecule is correlated with conformational disorder of the N(CH3)2 group, where major and minor occupancy factors are 0.922(2) and 0.078(2), respectively. The dihedral angle between the mean planes of the trans-fused seven-membered ring and the lactone ring was determined to be 4.42(9)°.

### Mechanism

Intramolecular O-H···O hydrogen bonding forms an S(6) graph-set ring motif involving the lactone oxygen; disorder of the N(CH3)2 group is structurally correlated with the presence of a low-occupancy partial water molecule.

## Bibliographic

- **Authors**: Bommagani S, Penthala NR, Janganati V, Parkin S, Crooks PA
- **Journal**: Acta Crystallogr Sect E Struct Rep Online
- **Year**: 2013 (2013-11-20)
- **PMID**: [24454230](https://pubmed.ncbi.nlm.nih.gov/24454230/)
- **DOI**: [10.1107/S1600536813030304](https://doi.org/10.1107/S1600536813030304)
- **PMC**: [PMC3885054](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3885054/)
- **Study type**: other
- **Delivery route**: not specified
- **Effect reported**: not assessed

## Delivery context

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)

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> **Cite as**: H2 Papers — PMID 24454230. https://h2-papers.org/en/papers/24454230
> **Source**: PubMed PMID [24454230](https://pubmed.ncbi.nlm.nih.gov/24454230/)